Information card for entry 7155180

Structure parameters

• Formula: C26 H20 B F N4 O3 S
• Calculated formula: C26 H20 B F N4 O3 S
• SMILES: S(=O)(=O)(N1c2n(c3ccccc3c2N=[N]2c3c(O[B]12F)ccc1c3cccc1)C)c1ccc(cc1)C
• Title of publication: Preparation of 3-azoindoles and 3-hydrazonoindolin-2-imines as well as their applications as NNO pincer ligands for boron.
• Authors of publication: Ding, Hualong; Peng, Zhixing; Wang, Jinjin; Lu, Ping; Wang, Yanguang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 29
• Pages of publication: 7114 - 7118
• a: 11.8786 ± 0.0008 Å
• b: 14.6539 ± 0.0007 Å
• c: 14.7921 ± 0.001 Å
• α: 90°
• β: 112.989 ± 0.008°
• γ: 90°
• Cell volume: 2370.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No